Structure Database (LMSD)

Common Name
SFE 3:0/6:0
Systematic Name
propyl hexanoate
Synonyms
  • WE(3:0/6:0)
  • propionyl hexanoate
LM ID
LMFA07010435
Formula
C9H18O2
Exact Mass
Calculate m/z
158.13068
Sum Composition
WE 9:0
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum
View studies deposited in Metabolomics Workbench in which this molecule has been identified

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Malus domestica (#3750)
Magnoliopsida (#3398)
Identification of apple volatiles attractive to the apple maggot,Rhagoletis pomonella.,
J Chem Ecol, 1982
Pubmed ID: 24414891

String Representations

InChiKey (Click to copy)
HTUIWRWYYVBCFT-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
SMILES (Click to copy)
O=C(CCCCC)OCCC

Other Databases

HMDB ID
HMDB0034165
CHEBI ID
87365
PubChem CID
12293

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 0
Aromatic Rings 0
Rotatable Bonds 7
Van der Waals Molecular Volume 179.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.80
Molar Refractivity 45.88

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Created at
-
Updated at
13th Nov 2025